A variational 2-RDM-driven CASSCF plugin to Psi4
☆11Jul 16, 2026Updated last month
Alternatives and similar repositories for v2rdm_casscf
Users that are interested in v2rdm_casscf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated 2 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- gammcor code☆11Mar 10, 2026Updated 5 months ago
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 6 months ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 3 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- An MPO-based DMRG code for Quantum Chemistry☆15Jul 11, 2018Updated 8 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- ☆15Aug 3, 2026Updated 2 weeks ago
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆51Mar 31, 2026Updated 4 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- ☆19Jul 25, 2022Updated 4 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Geometrical Counter-Poise Correction☆14Updated this week
- Open Orbital Optimizer☆37Updated this week
- Modular computation tool chain library☆23Jul 30, 2026Updated 2 weeks ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated last year
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- Pythonic electronic structure theory.☆23Updated this week
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 2 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- Library first implementation of the D3 dispersion correction☆87Updated this week